benzyl N-[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]carbamate

• ChemBase ID: 161743
• Molecular Formular: C22H26N2O4S
• Molecular Mass: 414.51784
• Monoisotopic Mass: 414.16132832
• SMILES: C1OCCN(C1)C(=O)C[C@H](CSc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](CC(=O)N1CCOCC1)CSc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C22H26N2O4S/c25-21(24-11-13-27-14-12-24)15-19(17-29-20-9-5-2-6-10-20)23-22(26)28-16-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H,23,26)/t19-/m1/s1
• InChIKey: RHPYQTFRGJXXJX-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2R)-4-(morpholin-4-yl)-4-oxo-1-(phenylsulfanyl)butan-2-yl]carbamate
• Synonyms: N-[(1R)-3-(4-Morpholinyl)-3-oxo-1-[(phenylthio)methyl]propyl]carbamic Acid Phenylmethyl Ester; [(1R)-3-(4-Morpholinyl)-3-oxo-1-[(phenylthio)methyl]propyl]carbamic Acid Benzyl Ester; N-Benzyloxycarbonyl-4-[(3R)-3-amino-1-oxo-4-(phenylthio)butyl]morpholine

Database IDs

• CAS Number: 870812-93-4
• PubChem SID: 162255878
• PubChem CID: 59186685

CALCULATED PROPERTIES

• Acid pKa: 14.348147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9040766
• LogD (pH = 7.4): 2.9040768
• Log P: 2.9040768
• Molar Refractivity: 113.7942 cm^3
• Polarizability: 44.455994 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol; Toluene
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B286060

Intermediate in the production of cell death regulators and apoptosis promoters.